First-principles molecular dynamics simulations to study the crystal-to-amorphous transition in the Mg–Zn system

First-principles molecular dynamics simulations are applied for the Mg–Zn system by using solid solution models with various solute concentrations. The simulations reveal that physical origin of metallic glass formation is the crystalline lattice collapsing while solute concentration exceeding critical solid solubility, thus determining 25 at.% of Zn and 31 at.% of Mg are two critical solid solubilities of the Mg–Zn system. The composition range between two critical solid solubilities, i.e. 25–69 at.% of Zn, is therefore defined/predicted to be the glass-forming range of the Mg–Zn system and is well supported by experimental observations.

► First-principles molecular dynamics simulations are applied for the Mg–Zn system.
► It reveals that physical origin of solid-state-amorphization is the collapsing of crystal lattice.
► Two critical solid solubilities of the system are determined.
► The glass-forming range of the system is predicted and is well supported by experiments.